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Molecular modeling studies to discover novel mIDH2 inhibitors with high selectivity for the primary and secondary mutants.

Computational biology and chemistry - 1 Jun 2020

Yao Kun, Liu Haipeng, Liu Pengyu, Liu Wenbin, Yang Jie, Wei Qingyun, Cao Peng, Lai Yisheng

Abstract excerpt

Mutant isocitrate dehydrogenase 2 (mIDH2) is an emerging target for the treatment of cancer. AG-221 is the first mIDH2 inhibitor approved by the FDA for acute myeloid leukemia treatment, but its acquired resistance has recently been observed, necessitating the development of new inhibitor. In this study, a multi-step virtual screening protocol was employed for the analysis of a large database of compounds to...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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PMID: 32361585
DOI: 10.1016/j.compbiolchem.2020.107261

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